| 王铭键,谭振权,刘立钊.厚度和掺杂对蛋托型石墨烯光电性质影响模拟研究[J].,2023,63(1):1-7 |
| 厚度和掺杂对蛋托型石墨烯光电性质影响模拟研究 |
| Simulation study of influence of thickness and doping on electronic and optical properties of egg-tray graphene |
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| DOI：10.7511/dllgxb202301001 |
| 中文关键词:蛋托型石墨烯掺杂带隙密度泛函理论 |
| 英文关键词:egg-tray graphenedopingband gapdensity functional theory |
| 基金项目:中央高校基本科研业务费专项资金资助项目(DUT21LK17). |
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| 中文摘要: |
| 石墨烯因其独特的结构特点和优异的性能受到了人们的广泛关注．在合成与应用石墨烯的过程中，本征缺陷和杂原子的引入也会显著改变石墨烯的结构和性质，并且打开石墨烯的带隙，从而能够使其更好地应用于电子设备领域．通过构建一系列不同厚度的蛋托型石墨烯并对其进行掺杂，探究厚度和杂原子对其光电性质的影响．密度泛函理论计算结果表明，厚度和掺杂都可以实现蛋托型石墨烯导电性的调控，其中氮掺杂可以显著提高材料导电性，实现半导体到金属性的转变．同时，氮掺杂和硼掺杂会分别引起蛋托型石墨烯光吸收峰的蓝移和红移，实现光学检测． |
| 英文摘要: |
| Graphene has attracted extensive attention due to its unique structural characteristics and excellent properties. In the process of synthesis and application of graphene, intrinsic defects and heteroatoms will significantly change the structure and properties of graphene, and open a band gap, which is useful for the applications in the field of electronics. A series of egg\|tray graphene models with different thicknesses are constructed and doped to investigate the influence of thickness and heteroatoms on its electronic and optical properties. Density functional theory calculation results show that both thickness and doping can regulate the conductivity of egg\|tray graphene. Particularly, N doping can significantly improve the conductivity of the egg\|tray graphene and realize the transition from semiconductor to metal. Meanwhile, N doping and B doping can individually cause blue shift and red shift of the absorption peaks, which are useful in optical detection. |
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